Table 3 Comparison of experimental and simulated 1H-NMR of 3a and 3b (ppm) in CDCl3
Proton (3a) | Exp. | Calc. (B3LYP) | Proton (3b) | Exp. | Calc. (B3LYP) |
|---|---|---|---|---|---|
H14 (aromatic) | 6.84 | 8.88 | H14 (aromatic) | 6.84 | 8.93 |
H21 (aliphatic) | 7.47 | 7.68 | H21 (aliphatic) | 7.47 | 7.75 |
H17 (aromatic) | 7.17 | 7.47 | H17 (aromatic) | 7.17 | 7.54 |
H19 (aromatic) | 7.08 | 7.39 | H16 (aromatic) | 7.47 | 7.53 |
H18 (aromatic) | 6.98 | 7.29 | H19 (aromatic) | 7.08 | 7.34 |
H16 (aromatic) | 7.53 | 7.38 | H18 (aromatic) | 6.98 | 7.29 |
H15 (aromatic) | 6.88 | 7.22 | H15 (aromatic) | 6.88 | 7.18 |
H10 (aromatic) | 7.74 | 7.18 | H10 (aromatic) | 7.74 | 7.16 |
H26 (CH2) | 3.87 | 4.24 | H26 (CH2) | 3.87 | 4.22 |
H27 (CH2) | 3.87 | 3.77 | H27 (CH2) | 3.87 | 3.85 |
H29 (CH2) | 1.81 | 2.04 | H29 (CH2) | 1.81 | 1.88 |
H32 (CH2) | 1.81 | 1.87 | H32 (CH2) | 1.44 | 1.87 |
H35 (CH2) | 1.44 | 1.94 | H35 (CH2) | 1.3 | 1.97 |
H39 (CH2) | 1.32 | 1.67 | H30 (CH2) | 1.81 | 1.68 |
H30 (CH2) | 1.81 | 1.61 | H39 (CH2) | 1.3 | 1.59 |
H38 (CH2) | 1.32 | 1.23 | H41 (CH2) | 1.3 | 1.48 |
H36 (CH2) | 1.44 | 1.11 | H48 (CH2) | 1.3 | 1.3 |
H41 (CH3) | 0.88 | 1.09 | H36 (CH2) | 1.3 | 1.23 |
H42 (CH3) | 0.88 | 1.01 | H49 (CH2) | 1.3 | 1.23 |
H33 (CH2) | 1.81 | 1.07 | H38 (CH2) | 1.3 | 1.21 |
H43 (CH3)Â | 0.88 | 0.55 | H51 (CH3) | 0.87 | 1.1 |
H33 (CH2) | 1.44 | 1.09 | |||
H42 (CH2) | 1.3 | 0.92 | |||
H52 (CH3) | 0.87 | 0.83 | |||
H53 (CH3) | 0.87 | 0.81 |